Designing hybrid materials with advanced optical properties using superalkali M 3 O (M = Li, Na, and K) and isoelectronic species of cyclo[18]carbon (B 6 C 6 N 6 and B 9 N 9 )

The geometric, electronic, and optical properties of hybrid materials M 3 O@B 6 C 6 N 6 and M 3 O@B 9 N 9 (M = Li, Na, and K) were studied systematically using (time-dependent) density functional theory and wavefunction analysis.